Tutorial on Static Calculations

Tuesday, July 31, 2007 - 2:30pm - 3:30pm
EE/CS 3-180
Matteo Cococcioni (University of Minnesota, Twin Cities), Ismaila Dabo (Massachusetts Institute of Technology)
A hands-on tutorial on DFT total energy and force calculations will
cover optimization of input parameters through convergence tests,
electronic relaxation and structural optimization. The simulations
will be performed using the plane-wave pseudopotential implementation of
DFT contained in the Quantum-ESPRESSO package.